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	hartrees
Energy at 0K	-79.807731
Energy at 298.15K	-79.813641
HF Energy	-79.807731
Nuclear repulsion energy	42.107800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	3053	2923	0.00	334.90	0.00	0.01
2	A_1g	1417	1357	0.00	0.08	0.15	0.26
3	A_1g	1025	982	0.00	12.94	0.17	0.30
4	A_1u	311	298	0.00	0.00	0.00	0.00
5	A_2u	3050	2920	62.55	0.00	0.00	0.00
6	A_2u	1382	1323	1.75	0.00	0.00	0.00
7	E_g	3118	2985	0.00	118.94	0.75	0.86
7	E_g	3118	2985	0.00	118.81	0.75	0.86
8	E_g	1482	1419	0.00	8.30	0.75	0.86
8	E_g	1482	1419	0.00	8.29	0.75	0.86
9	E_g	1210	1159	0.00	0.07	0.75	0.86
9	E_g	1210	1159	0.00	0.07	0.75	0.86
10	E_u	3140	3006	66.13	0.00	0.00	0.00
10	E_u	3140	3006	66.12	0.00	0.00	0.00
11	E_u	1482	1419	9.99	0.00	0.00	0.00
11	E_u	1482	1419	10.06	0.00	0.00	0.00
12	E_u	822	786	3.67	0.00	0.00	0.00
12	E_u	822	786	3.67	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.763
C2	0.000	0.000	-0.763
H3	0.000	1.024	1.161
H4	-0.887	-0.512	1.161
H5	0.887	-0.512	1.161
H6	0.000	-1.024	-1.161
H7	-0.887	0.512	-1.161
H8	0.887	0.512	-1.161

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5269	1.0987	1.0987	1.0987	2.1801	2.1801	2.1801
C2	1.5269		2.1801	2.1801	2.1801	1.0987	1.0987	1.0987
H3	1.0987	2.1801		1.7740	1.7740	3.0965	2.5379	2.5379
H4	1.0987	2.1801	1.7740		1.7740	2.5379	2.5379	3.0965
H5	1.0987	2.1801	1.7740	1.7740		2.5379	3.0965	2.5379
H6	2.1801	1.0987	3.0965	2.5379	2.5379		1.7740	1.7740
H7	2.1801	1.0987	2.5379	2.5379	3.0965	1.7740		1.7740
H8	2.1801	1.0987	2.5379	3.0965	2.5379	1.7740	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.217	C1	C2	H7	111.217
C1	C2	H8	111.217	C2	C1	H3	111.217
C2	C1	H4	111.217	C2	C1	H5	111.217
H3	C1	H4	107.671	H3	C1	H5	107.671
H4	C1	H5	107.671	H6	C2	H7	107.671
H6	C2	H8	107.671	H7	C2	H8	107.671

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.452
2	C	0.452
3	H	-0.151
4	H	-0.151
5	H	-0.151
6	H	-0.151
7	H	-0.151
8	H	-0.151

<r²>	30.817
(<r²>)^1/2	5.551

All results from a given calculation for C2H6 (Ethane)

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)